866

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.51Å
C2	N1	sing	1.47Å	1.43Å
N1	C3	sing	1.46Å	1.44Å
N1	C17	sing	1.35Å	1.37Å
C3	C4	sing	1.53Å	1.51Å
C4	O1	sing	1.43Å	1.41Å
C4	C5	sing	1.53Å	1.50Å
C4	C16	sing	1.53Å	1.51Å
C5	N2	sing	1.47Å	1.44Å
N2	C6	sing	1.35Å	1.36Å
C6	O2	doub	1.22Å	1.21Å
C6	C7	sing	1.47Å	1.41Å
C7	C8	sing	1.41Å	1.41Å	Aromatic
C7	C9	doub	1.39Å	1.36Å	Aromatic
C8	N3	doub	1.30Å	1.33Å	Aromatic
N3	N4	sing	1.40Å	1.34Å	Aromatic
N4	C9	sing	1.35Å	1.36Å	Aromatic
N4	C10	sing	1.40Å	1.38Å	Aromatic
C9	N5	sing	1.38Å	1.34Å
C10	C11	doub	1.39Å	1.37Å	Aromatic
C10	C15	sing	1.39Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.37Å	Aromatic
C12	C13	doub	1.39Å	1.37Å	Aromatic
C13	F1	sing	1.35Å	1.33Å
C13	C14	sing	1.38Å	1.37Å	Aromatic
C14	C15	doub	1.38Å	1.37Å	Aromatic
C16	F2	sing	1.40Å	1.35Å
C16	F3	sing	1.40Å	1.34Å
C16	F4	sing	1.40Å	1.34Å
C17	O3	doub	1.22Å	1.22Å
C17	C18	sing	1.48Å	1.46Å
C18	C19	doub	1.40Å	1.37Å	Aromatic
C18	C23	sing	1.40Å	1.38Å	Aromatic
C19	CL1	sing	1.74Å	1.71Å
C19	C20	sing	1.38Å	1.37Å	Aromatic
C20	C21	doub	1.38Å	1.37Å	Aromatic
C21	C22	sing	1.38Å	1.37Å	Aromatic
C22	C23	doub	1.38Å	1.37Å	Aromatic
C23	CL2	sing	1.74Å	1.72Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
N2	HN2	sing	0.97Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
N5	HN5	sing	0.97Å	1.00Å
N5	HN5A	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	109.4°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.4°	109.5°
C1	C2	H2	109.5°	109.5°
C1	C2	H2A	109.6°	109.4°
C2	N1	C3	115.4°	120.0°
C2	N1	C17	118.4°	120.0°
N1	C2	H2	109.5°	109.5°
N1	C2	H2A	109.5°	109.5°
C3	N1	C17	117.2°	120.0°
N1	C3	C4	115.0°	109.4°
N1	C3	H3	107.7°	109.5°
N1	C3	H3A	106.4°	109.5°
N1	C17	O3	125.2°	120.0°
N1	C17	C18	117.5°	120.0°
C3	C4	O1	108.6°	109.5°
C3	C4	C5	112.0°	109.4°
C3	C4	C16	108.9°	109.5°
C4	C3	H3	107.7°	109.5°
C4	C3	H3A	106.4°	109.5°
O1	C4	C5	107.7°	109.5°
O1	C4	C16	108.8°	109.5°
C4	O1	HO1	109.5°	114.0°
C5	C4	C16	110.7°	109.4°
C4	C5	N2	111.3°	109.4°
C4	C5	H5	108.9°	109.5°
C4	C5	H5A	108.4°	109.5°
C4	C16	F2	113.4°	109.4°
C4	C16	F3	111.8°	109.5°
C4	C16	F4	110.0°	109.5°
C5	N2	C6	117.5°	120.0°
N2	C5	H5	108.9°	109.5°
N2	C5	H5A	108.5°	109.5°
C5	N2	HN2	121.3°	120.0°
N2	C6	O2	124.9°	120.0°
N2	C6	C7	114.3°	120.0°
C6	N2	HN2	121.2°	120.0°
O2	C6	C7	120.8°	120.0°
C6	C7	C8	131.0°	126.5°
C6	C7	C9	124.5°	126.5°
C8	C7	C9	104.5°	107.0°
C7	C8	N3	112.1°	108.2°
C7	C8	H8	124.0°	125.9°
C7	C9	N4	106.3°	107.1°
C7	C9	N5	132.4°	126.5°
C8	N3	N4	103.7°	109.3°
N3	C8	H8	124.0°	125.9°
N3	N4	C9	113.4°	108.5°
N3	N4	C10	120.9°	125.8°
C9	N4	C10	125.7°	125.8°
N4	C9	N5	121.3°	126.5°
N4	C10	C11	119.1°	120.1°
N4	C10	C15	118.9°	120.0°
C9	N5	HN5	109.5°	120.0°
C9	N5	HN5A	109.4°	120.0°
C11	C10	C15	122.0°	119.9°
C10	C11	C12	118.7°	120.0°
C10	C11	H11	120.6°	120.0°
C10	C15	C14	118.8°	119.9°
C10	C15	H15	120.6°	120.0°
C11	C12	C13	119.7°	120.0°
C12	C11	H11	120.6°	120.0°
C11	C12	H12	120.1°	120.0°
C12	C13	F1	119.8°	119.9°
C12	C13	C14	121.0°	120.1°
C13	C12	H12	120.1°	120.0°
F1	C13	C14	119.3°	120.0°
C13	C14	C15	119.7°	120.1°
C13	C14	H14	120.2°	119.9°
C15	C14	H14	120.2°	120.0°
C14	C15	H15	120.6°	120.0°
F2	C16	F3	107.3°	109.4°
F2	C16	F4	107.7°	109.5°
F3	C16	F4	106.4°	109.5°
O3	C17	C18	117.3°	120.0°
C17	C18	C19	118.8°	120.2°
C17	C18	C23	121.2°	120.2°
C19	C18	C23	120.0°	119.6°
C18	C19	CL1	121.8°	120.1°
C18	C19	C20	120.4°	119.9°
C18	C23	C22	119.4°	119.8°
C18	C23	CL2	123.8°	120.0°
CL1	C19	C20	117.8°	120.1°
C19	C20	C21	119.6°	120.1°
C19	C20	H20	120.2°	119.9°
C20	C21	C22	120.3°	120.4°
C21	C20	H20	120.2°	120.0°
C20	C21	H21	119.9°	119.8°
C21	C22	C23	120.3°	120.2°
C22	C21	H21	119.9°	119.9°
C21	C22	H22	119.9°	119.9°
C22	C23	CL2	116.8°	120.1°
C23	C22	H22	119.8°	119.8°
H1	C1	H1A	109.4°	109.5°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.5°	109.5°
H2	C2	H2A	109.3°	109.5°
H3	C3	H3A	113.9°	109.4°
H5	C5	H5A	110.9°	109.5°
HN5	N5	HN5A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	H2	120.0°	120.0°
C1	C2	N1	H2A	120.1°	119.9°
C1	C2	N1	C3	71.2°	90.0°
C1	C2	N1	C17	75.1°	90.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	H2	H2A	120.1°	120.0°
C2	N1	C3	C17	146.7°	180.0°
C2	N1	C3	C4	101.1°	90.0°
C2	N1	C17	O3	163.0°	180.0°
C2	N1	C17	C18	18.3°	0.0°
N1	C2	C1	H1	86.8°	60.0°
N1	C2	C1	H1A	153.2°	59.9°
N1	C2	C1	H1B	33.1°	180.0°
N1	C2	H2	H2A	120.0°	120.0°
C2	N1	C3	H3	138.9°	150.0°
C2	N1	C3	H3A	16.4°	30.0°
N1	C3	C4	H3	120.0°	120.0°
N1	C3	C4	H3A	117.5°	120.1°
N1	C3	C4	O1	68.5°	65.0°
N1	C3	C4	C5	50.3°	175.0°
N1	C3	C4	C16	173.1°	55.1°
C3	N1	C17	O3	17.3°	0.0°
C3	N1	C17	C18	164.0°	179.9°
C3	N1	C2	H2	48.8°	30.0°
C3	N1	C2	H2A	168.7°	150.1°
N1	C3	H3	H3A	117.7°	120.0°
C17	N1	C3	C4	112.2°	90.0°
N1	C17	O3	C18	178.7°	179.9°
N1	C17	C18	C19	72.3°	90.0°
N1	C17	C18	C23	109.0°	89.7°
C17	N1	C2	H2	164.9°	150.0°
C17	N1	C2	H2A	45.0°	30.0°
C17	N1	C3	H3	7.8°	30.0°
C17	N1	C3	H3A	130.3°	150.0°
C3	C4	O1	C5	121.5°	120.0°
C3	C4	O1	C16	118.4°	120.0°
C3	C4	C5	C16	121.7°	119.9°
C3	C4	C5	N2	179.5°	180.0°
C3	C4	C16	F2	179.4°	60.1°
C3	C4	C16	F3	58.0°	180.0°
C3	C4	C16	F4	60.0°	59.9°
C4	C3	H3	H3A	117.8°	120.0°
C3	C4	O1	HO1	1.3°	60.0°
C3	C4	C5	H5	60.5°	60.1°
C3	C4	C5	H5A	60.2°	60.0°
O1	C4	C5	C16	118.9°	120.0°
O1	C4	C5	N2	61.2°	60.0°
O1	C4	C16	F2	62.4°	60.0°
O1	C4	C16	F3	176.2°	60.0°
O1	C4	C16	F4	58.2°	180.0°
O1	C4	C3	H3	171.5°	55.0°
O1	C4	C3	H3A	49.0°	175.0°
O1	C4	C5	H5	58.8°	60.0°
O1	C4	C5	H5A	179.6°	180.0°
C4	C5	N2	H5	120.0°	120.0°
C4	C5	N2	H5A	119.2°	120.0°
C4	C5	N2	C6	149.4°	180.0°
C5	C4	C16	F2	55.8°	180.0°
C5	C4	C16	F3	65.5°	60.1°
C5	C4	C16	F4	176.4°	60.0°
C5	C4	C3	H3	69.7°	65.0°
C5	C4	C3	H3A	167.9°	55.0°
C5	C4	O1	HO1	120.2°	60.0°
C4	C5	H5	H5A	119.3°	120.1°
C4	C5	N2	HN2	30.6°	0.0°
C16	C4	C5	N2	57.7°	60.0°
C4	C16	F2	F3	123.9°	120.0°
C4	C16	F2	F4	121.9°	120.0°
C4	C16	F3	F4	120.1°	120.0°
C16	C4	C3	H3	53.1°	175.0°
C16	C4	C3	H3A	69.4°	65.0°
C16	C4	O1	HO1	119.7°	180.0°
C16	C4	C5	H5	177.7°	180.0°
C16	C4	C5	H5A	61.5°	60.0°
C5	N2	C6	HN2	180.0°	180.0°
C5	N2	C6	O2	8.9°	0.0°
C5	N2	C6	C7	171.0°	180.0°
N2	C5	H5	H5A	119.3°	120.0°
N2	C6	O2	C7	179.9°	180.0°
N2	C6	C7	C8	4.9°	0.0°
N2	C6	C7	C9	174.9°	179.8°
C6	N2	C5	H5	90.6°	60.0°
C6	N2	C5	H5A	30.2°	60.0°
O2	C6	C7	C8	175.0°	179.9°
O2	C6	C7	C9	5.2°	0.2°
O2	C6	N2	HN2	171.2°	180.0°
C6	C7	C8	C9	179.8°	179.8°
C6	C7	C8	N3	179.5°	180.0°
C6	C7	C9	N4	179.9°	179.9°
C6	C7	C9	N5	0.1°	0.1°
C7	C6	N2	HN2	8.9°	0.0°
C6	C7	C8	H8	0.5°	0.0°
C7	C8	N3	H8	180.0°	179.9°
C7	C8	N3	N4	0.5°	0.1°
C8	C7	C9	N4	0.1°	0.3°
C8	C7	C9	N5	179.7°	179.7°
C9	C7	C8	N3	0.3°	0.2°
C7	C9	N4	N3	0.4°	0.3°
C7	C9	N4	N5	179.8°	180.0°
C7	C9	N4	C10	179.1°	179.8°
C9	C7	C8	H8	179.7°	179.8°
C7	C9	N5	HN5	169.9°	0.2°
C7	C9	N5	HN5A	70.1°	180.0°
C8	N3	N4	C9	0.6°	0.2°
C8	N3	N4	C10	179.0°	180.0°
N3	N4	C9	C10	179.6°	179.9°
N3	N4	C9	N5	179.4°	179.7°
N3	N4	C10	C11	72.2°	34.9°
N3	N4	C10	C15	107.6°	144.8°
N4	N3	C8	H8	179.5°	180.0°
C9	N4	C10	C11	107.3°	145.3°
C9	N4	C10	C15	72.9°	35.1°
N4	C9	N5	HN5	9.9°	179.8°
N4	C9	N5	HN5A	110.1°	0.0°
C10	N4	C9	N5	1.1°	0.2°
N4	C10	C11	C15	179.8°	179.6°
N4	C10	C11	C12	179.8°	180.0°
N4	C10	C15	C14	179.8°	179.7°
N4	C10	C11	H11	0.2°	0.1°
N4	C10	C15	H15	0.2°	0.1°
C9	N5	HN5	HN5A	120.0°	179.8°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	C15	C14	0.0°	0.6°
C10	C11	C12	H12	180.0°	180.0°
C11	C10	C15	H15	180.0°	179.7°
C15	C10	C11	C12	0.0°	0.3°
C10	C15	C14	C13	0.1°	0.6°
C10	C15	C14	H15	180.0°	179.7°
C15	C10	C11	H11	179.9°	179.7°
C10	C15	C14	H14	180.0°	179.7°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	F1	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C12	C13	F1	C14	179.9°	180.0°
C12	C13	C14	C15	0.1°	0.3°
C13	C12	C11	H11	180.0°	180.0°
C12	C13	C14	H14	179.9°	180.0°
F1	C13	C14	C15	180.0°	179.7°
F1	C13	C12	H12	0.0°	0.1°
F1	C13	C14	H14	0.0°	0.0°
C13	C14	C15	H14	180.0°	179.7°
C14	C13	C12	H12	179.9°	180.0°
C13	C14	C15	H15	180.0°	179.7°
F2	C16	F3	F4	115.0°	120.0°
O3	C17	C18	C19	106.5°	90.1°
O3	C17	C18	C23	72.1°	90.3°
C17	C18	C19	C23	178.6°	179.6°
C17	C18	C19	CL1	1.2°	0.0°
C17	C18	C19	C20	179.1°	180.0°
C17	C18	C23	C22	179.2°	179.7°
C17	C18	C23	CL2	1.1°	0.1°
C18	C19	CL1	C20	179.7°	179.9°
C18	C19	C20	C21	0.2°	0.1°
C19	C18	C23	C22	0.6°	0.6°
C19	C18	C23	CL2	179.7°	179.7°
C18	C19	C20	H20	179.8°	179.9°
C23	C18	C19	CL1	179.8°	179.7°
C23	C18	C19	C20	0.5°	0.4°
C18	C23	C22	C21	0.4°	0.6°
C18	C23	C22	CL2	179.7°	179.7°
C18	C23	C22	H22	179.6°	179.6°
CL1	C19	C20	C21	179.9°	180.0°
CL1	C19	C20	H20	0.1°	0.0°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	0.0°	0.0°
C19	C20	C21	H21	180.0°	180.0°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.1°	0.3°
C20	C21	C22	H22	179.9°	179.9°
C21	C22	C23	H22	180.0°	179.8°
C21	C22	C23	CL2	179.9°	179.8°
C22	C21	C20	H20	180.0°	180.0°
C23	C22	C21	H21	179.9°	179.7°
CL2	C23	C22	H22	0.1°	0.0°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	C2	H2	153.1°	60.0°
H1	C1	C2	H2A	33.2°	180.0°
H1A	C1	C2	H2	33.2°	180.0°
H1A	C1	C2	H2A	86.8°	60.0°
H1B	C1	C2	H2	86.9°	60.0°
H1B	C1	C2	H2A	153.2°	60.0°
H5	C5	N2	HN2	89.4°	120.0°
H5A	C5	N2	HN2	149.8°	120.0°
H11	C11	C12	H12	0.0°	0.1°
H14	C14	C15	H15	0.0°	0.0°
H20	C20	C21	H21	0.0°	0.0°
H21	C21	C22	H22	0.1°	0.1°

Definition date:	2008-08-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3E7C